Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034677060> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W2034677060 endingPage "2116" @default.
- W2034677060 startingPage "2109" @default.
- W2034677060 abstract "In this work, a method to estimate solid elemental sulfur solubility in pure and gas mixtures using Monte Carlo (MC) molecular simulation is proposed. This method is based on Isobaric-Isothermal (NPT) ensemble and the Widom insertion technique for the gas phase and a continuum model for the solid phase. This method avoids the difficulty of having to deal with high rejection rates that are usually encountered when simulating using Gibbs ensemble. The application of this method is tested with a system made of pure hydrogen sulfide gas (H2S) and solid elemental sulfur. However, this technique may be used for other solid-vapor systems provided the fugacity of the solid phase is known (e.g., through experimental work). Given solid fugacity at the desired pressure and temperature, the mole fraction of the solid dissolved in gas that would be in chemical equilibrium with the solid phase might be obtained. In other words a set of MC molecular simulation experiments is conducted on a single box given the pressure and temperature and for different mole fractions of the solute. The fugacity of the gas mixture is determined using the Widom insertion method and is compared with that predetermined for the solid phase until one finds the mole fraction which achieves the required fugacity. In this work, several examples of MC have been conducted and compared with experimental data. The Lennard-Jones parameters related to the sulfur molecule model (ɛ, σ) have been optimized to achieve better match with the experimental work." @default.
- W2034677060 created "2016-06-24" @default.
- W2034677060 creator A5014709706 @default.
- W2034677060 creator A5015319034 @default.
- W2034677060 creator A5057212913 @default.
- W2034677060 creator A5067036286 @default.
- W2034677060 date "2013-01-01" @default.
- W2034677060 modified "2023-09-26" @default.
- W2034677060 title "An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System" @default.
- W2034677060 cites W1989001351 @default.
- W2034677060 cites W1998260608 @default.
- W2034677060 cites W2002390924 @default.
- W2034677060 cites W2009941132 @default.
- W2034677060 cites W2060512552 @default.
- W2034677060 cites W2087658078 @default.
- W2034677060 cites W2129250474 @default.
- W2034677060 cites W2170198945 @default.
- W2034677060 cites W3023686201 @default.
- W2034677060 doi "https://doi.org/10.1016/j.procs.2013.05.381" @default.
- W2034677060 hasPublicationYear "2013" @default.
- W2034677060 type Work @default.
- W2034677060 sameAs 2034677060 @default.
- W2034677060 citedByCount "5" @default.
- W2034677060 countsByYear W20346770602021 @default.
- W2034677060 countsByYear W20346770602022 @default.
- W2034677060 countsByYear W20346770602023 @default.
- W2034677060 crossrefType "journal-article" @default.
- W2034677060 hasAuthorship W2034677060A5014709706 @default.
- W2034677060 hasAuthorship W2034677060A5015319034 @default.
- W2034677060 hasAuthorship W2034677060A5057212913 @default.
- W2034677060 hasAuthorship W2034677060A5067036286 @default.
- W2034677060 hasBestOaLocation W20346770601 @default.
- W2034677060 hasConcept C105795698 @default.
- W2034677060 hasConcept C121332964 @default.
- W2034677060 hasConcept C133347239 @default.
- W2034677060 hasConcept C147789679 @default.
- W2034677060 hasConcept C155574463 @default.
- W2034677060 hasConcept C185592680 @default.
- W2034677060 hasConcept C18762648 @default.
- W2034677060 hasConcept C192562407 @default.
- W2034677060 hasConcept C19499675 @default.
- W2034677060 hasConcept C28556851 @default.
- W2034677060 hasConcept C33923547 @default.
- W2034677060 hasConcept C36591836 @default.
- W2034677060 hasConcept C85084404 @default.
- W2034677060 hasConcept C97355855 @default.
- W2034677060 hasConceptScore W2034677060C105795698 @default.
- W2034677060 hasConceptScore W2034677060C121332964 @default.
- W2034677060 hasConceptScore W2034677060C133347239 @default.
- W2034677060 hasConceptScore W2034677060C147789679 @default.
- W2034677060 hasConceptScore W2034677060C155574463 @default.
- W2034677060 hasConceptScore W2034677060C185592680 @default.
- W2034677060 hasConceptScore W2034677060C18762648 @default.
- W2034677060 hasConceptScore W2034677060C192562407 @default.
- W2034677060 hasConceptScore W2034677060C19499675 @default.
- W2034677060 hasConceptScore W2034677060C28556851 @default.
- W2034677060 hasConceptScore W2034677060C33923547 @default.
- W2034677060 hasConceptScore W2034677060C36591836 @default.
- W2034677060 hasConceptScore W2034677060C85084404 @default.
- W2034677060 hasConceptScore W2034677060C97355855 @default.
- W2034677060 hasLocation W20346770601 @default.
- W2034677060 hasLocation W20346770602 @default.
- W2034677060 hasOpenAccess W2034677060 @default.
- W2034677060 hasPrimaryLocation W20346770601 @default.
- W2034677060 hasRelatedWork W1985804942 @default.
- W2034677060 hasRelatedWork W2042478914 @default.
- W2034677060 hasRelatedWork W2077252672 @default.
- W2034677060 hasRelatedWork W2149665507 @default.
- W2034677060 hasRelatedWork W2169233281 @default.
- W2034677060 hasRelatedWork W2762683139 @default.
- W2034677060 hasRelatedWork W2891889768 @default.
- W2034677060 hasRelatedWork W3164612576 @default.
- W2034677060 hasRelatedWork W322799107 @default.
- W2034677060 hasRelatedWork W3147471498 @default.
- W2034677060 hasVolume "18" @default.
- W2034677060 isParatext "false" @default.
- W2034677060 isRetracted "false" @default.
- W2034677060 magId "2034677060" @default.
- W2034677060 workType "article" @default.